4-(4-methanesulfonylphenoxy)butanoic acid

• ChemBase ID: 264904
• Molecular Formular: C11H14O5S
• Molecular Mass: 258.29086
• Monoisotopic Mass: 258.05619455
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C11H14O5S/c1-17(14,15)10-6-4-9(5-7-10)16-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: BDYYQKIEMMSADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-methanesulfonylphenoxy)butanoic acid
• Synonyms: 4-(4-methanesulfonylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD12066105
• PubChem SID: 164320814
• PubChem CID: 43806763

CALCULATED PROPERTIES

• Acid pKa: 3.3881612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4393502
• LogD (pH = 7.4): -2.7463374
• Log P: 0.65954036
• Molar Refractivity: 62.0638 cm^3
• Polarizability: 24.948544 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%